2-phenylethyl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate

C26H26O5 — CID 17143079

IUPAC2-phenylethyl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate
SMILESCC(C)c1ccccc1OCC(=O)Oc1ccc(C(=O)OCCc2ccccc2)cc1
InChIInChI=1S/C26H26O5/c1-19(2)23-10-6-7-11-24(23)30-18-25(27)31-22-14-12-21(13-15-22)26(28)29-17-16-20-8-4-3-5-9-20/h3-15,19H,16-18H2,1-2H3
InChIKeyCZYMJBBPGINMSI-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.19
Rot. Bonds9

About 2-phenylethyl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate

2-phenylethyl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate (PubChem CID 17143079) has the molecular formula C26H26O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-phenylethyl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate.

Molecular Properties

Compound Name2-phenylethyl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate
PubChem CID17143079
Molecular FormulaC26H26O5
Molecular Weight418.49 g/mol
Exact Mass418.18
IUPAC Name2-phenylethyl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate
SMILESCC(C)c1ccccc1OCC(=O)Oc1ccc(C(=O)OCCc2ccccc2)cc1
InChIInChI=1S/C26H26O5/c1-19(2)23-10-6-7-11-24(23)30-18-25(27)31-22-14-12-21(13-15-22)26(28)29-17-16-20-8-4-3-5-9-20/h3-15,19H,16-18H2,1-2H3
InChIKeyCZYMJBBPGINMSI-UHFFFAOYSA-N
XLogP5.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-phenylethyl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 17160818
(3,4-dimethylphenyl) 2-(2-propan-2-ylphenoxy)acetate
CID 19179416
benzyl 4-[2-(2,3-dimethylphenoxy)acetyl]oxybenzoate
CID 19180126
2-phenylethyl 2-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate
CID 17200246
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2-propan-2-ylphenoxy)acetate
CID 19180243
(2-chlorophenyl) 2-(2-propan-2-ylphenoxy)acetate
CID 19179422
methyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 7761368
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-propan-2-ylphenoxy)acetate
CID 19218392
2-phenylethyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate
CID 17162272
3-phenylpropyl 4-[2-(4-nitrophenoxy)acetyl]oxybenzoate
CID 17137975
benzyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate
CID 19179593
benzyl 4-[2-(4-ethylphenoxy)acetyl]oxybenzoate
CID 19179629

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate?
The IUPAC name of 2-phenylethyl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate (CID 17143079) is 2-phenylethyl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate.
What is the SMILES notation for 2-phenylethyl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate?
The canonical SMILES for 2-phenylethyl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate is CC(C)c1ccccc1OCC(=O)Oc1ccc(C(=O)OCCc2ccccc2)cc1.
What is the InChIKey of 2-phenylethyl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate?
The InChIKey is CZYMJBBPGINMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O5/c1-19(2)23-10-6-7-11-24(23)30-18-25(27)31-22-14-12-21(13-15-22)26(28)29-17-16-20-8-4-3-5-9-20/h3-15,19H,16-18H2,1-2H3.
What are the key properties of 2-phenylethyl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate?
2-phenylethyl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate has a molecular weight of 418.49 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate is sourced from PubChem (CID 17143079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).